3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol

C12H21NOS — CID 106146521

IUPAC3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol
SMILESCC(C)(CCO)CNCCc1ccsc1
InChIInChI=1S/C12H21NOS/c1-12(2,5-7-14)10-13-6-3-11-4-8-15-9-11/h4,8-9,13-14H,3,5-7,10H2,1-2H3
InChIKeyAQIOZSJHGXGWEM-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.29
Rot. Bonds7

About 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol

3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol (PubChem CID 106146521) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol
PubChem CID106146521
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol
SMILESCC(C)(CCO)CNCCc1ccsc1
InChIInChI=1S/C12H21NOS/c1-12(2,5-7-14)10-13-6-3-11-4-8-15-9-11/h4,8-9,13-14H,3,5-7,10H2,1-2H3
InChIKeyAQIOZSJHGXGWEM-UHFFFAOYSA-N
XLogP2.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-(2-thiophen-3-ylethylamino)propan-1-ol
CID 81410840
1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504565
2-methyl-1-(propylamino)-4-thiophen-3-ylbutan-2-ol
CID 66038426
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
3,3-dimethyl-N-propyl-5-thiophen-3-ylpentan-1-amine
CID 81022227
2-(hydroxymethyl)-2-(2-thiophen-3-ylethylamino)propane-1,3-diol
CID 107852268
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
2-methyl-N-propyl-2-(2-thiophen-3-ylethyl)but-3-en-1-amine
CID 102640854
N-(5-hydroxy-2,2-dimethylpentyl)-2-thiophen-3-ylacetamide
CID 103899658
1-(2-methoxyethylamino)-3-methyl-5-thiophen-3-ylpentan-3-ol
CID 66003686
3,3-dimethyl-4-(2-pyridin-2-ylethylamino)butan-1-ol
CID 106146853
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol (CID 106146521) is 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol is CC(C)(CCO)CNCCc1ccsc1.
What is the InChIKey of 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol?
The InChIKey is AQIOZSJHGXGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-12(2,5-7-14)10-13-6-3-11-4-8-15-9-11/h4,8-9,13-14H,3,5-7,10H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol?
3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol has a molecular weight of 227.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol is sourced from PubChem (CID 106146521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).